1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane

C19H36F6O3 — CID 159467167

IUPAC1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane
SMILESC=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.FCC(F)C(F)(F)F
InChIInChI=1S/C9H16O2.C5H12O.C3H3F5.C2H5F/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;4-1-2(5)3(6,7)8;1-2-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2H,1H2;2H2,1H3
InChIKeyLVIJVGZLCYEOMC-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.21
Rot. Bonds8

About 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane

1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane (PubChem CID 159467167) has the molecular formula C19H36F6O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane.

Molecular Properties

Compound Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane
PubChem CID159467167
Molecular FormulaC19H36F6O3
Molecular Weight426.48 g/mol
Exact Mass426.26
IUPAC Name1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane
SMILESC=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.FCC(F)C(F)(F)F
InChIInChI=1S/C9H16O2.C5H12O.C3H3F5.C2H5F/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;4-1-2(5)3(6,7)8;1-2-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2H,1H2;2H2,1H3
InChIKeyLVIJVGZLCYEOMC-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane?
The IUPAC name of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane (CID 159467167) is 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane.
What is the SMILES notation for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane?
The canonical SMILES for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane is C=C(C)C(=O)COC(C)CC.CCC(C)OC.CCF.FCC(F)C(F)(F)F.
What is the InChIKey of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane?
The InChIKey is LVIJVGZLCYEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H12O.C3H3F5.C2H5F/c1-5-8(4)11-6-9(10)7(2)3;1-4-5(2)6-3;4-1-2(5)3(6,7)8;1-2-3/h8H,2,5-6H2,1,3-4H3;5H,4H2,1-3H3;2H,1H2;2H2,1H3.
What are the key properties of 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane?
1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane has a molecular weight of 426.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-3-methylbut-3-en-2-one;fluoroethane;2-methoxybutane;1,1,1,2,3-pentafluoropropane is sourced from PubChem (CID 159467167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).